Pascal and Francis Bibliographic Databases

Help

Search results

Your search

kw.\*:("DFT Calculation")

Document Type [dt]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Publication Year[py]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Discipline (document) [di]

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Author Country

A-Z Z-A Frequency ↓ Frequency ↑
Export in CSV

Results 1 to 25 of 512

  • Page / 21
Export

Selection :

  • and

Molecular Docking and QSAR Studies: Noncovalent Interaction between Acephate Analogous and the Receptor Site of Human AcetylcholinesteraseGHOLIVAND, Khodayar; ALI ASGHAR EBRAHIMI VALMOOZI; MAHZOUNI, Hamid R et al.Journal of agricultural and food chemistry (Print). 2013, Vol 61, Num 28, pp 6776-6785, issn 0021-8561, 10 p.Article

DFT-GGA study of NO adsorption on the LaO (001) surface of LaFeO3KIZAKI, Hidetoshi; KUSAKABE, Koichi.Surface science. 2012, Vol 606, Num 3-4, pp 337-343, issn 0039-6028, 7 p.Article

Carbon monoxide adsorption on beryllium surfacesALLOUCHE, A.Surface science. 2013, Vol 608, pp 265-274, issn 0039-6028, 10 p.Article

Theoretical calculation of hydrogen desorption energies of calcium hydride clustersKUMAR DIXIT, Deepesh; GANDHI, Krishna; KUMAR DIXIT, Brajesh et al.International journal of hydrogen energy. 2012, Vol 37, Num 4, pp 3767-3771, issn 0360-3199, 5 p.Conference Paper

Comment on: The structure of monolayer SiO2 on Mo(112) : A 2-D [Si-O-Si] network or isolated [SiO4] units? Authors' replyGIORDANO, Livia; RICCI, Davide; PACCHIONI, Gianfranco et al.Surface science. 2007, Vol 601, Num 2, pp 588-593, issn 0039-6028, 6 p.Article

Anion conducting polymers based on ether linked polybenzimidazole (PBI-OO)HENKENSMEIER, Dirk; HYEONGRAE CHO; LIM, Tae-Hoon et al.International journal of hydrogen energy. 2014, Vol 39, Num 6, pp 2842-2853, issn 0360-3199, 12 p.Conference Paper

Structure-sensitivity of ethane hydrogenolysis over molybdenum carbides: A density functional theory studyQI, Ke-Zhen; WANG, Gui-Chang; ZHENG, Wen-Jun et al.Applied surface science. 2013, Vol 276, pp 369-376, issn 0169-4332, 8 p.Article

Hierarchical microarchitectures of AgGa1―xInxS2: Long chain alcohol assisted synthesis, band gap tailoring and photocatalytic activities of hydrogen generationJINGXUE SUN; GANG CHEN; GUIHONG XIONG et al.International journal of hydrogen energy. 2013, Vol 38, Num 25, pp 10731-10738, issn 0360-3199, 8 p.Conference Paper

Alkali metal adsorption on Ge(001)-c(2 × 4) surface: 0.25 monolayer of Na, K, Rb and CsSTANKIEWICZ, B; MIKOLAJCZYK, P.Applied surface science. 2014, Vol 301, pp 112-118, issn 0169-4332, 7 p.Article

Near-infrared absorbing squaraine dye with extended π conjugation for dye-sensitized solar cellsMAGISTRIS, Claudio; MARTINIANI, Stefano; BARBERO, Nadia et al.Renewable energy. 2013, Vol 60, pp 672-678, issn 0960-1481, 7 p.Article

Ionic Transfer Mechanism of COS Reaction with CaO: Inert Marker Experiment and Density Functional Theory (DFT) CalculationZHENCHAO SUN; SIWEI LUO; FAN, Liang-Shih et al.AIChE journal. 2012, Vol 58, Num 8, pp 2617-2620, issn 0001-1541, 4 p.Article

Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and WVENTELON, Lisa; WILLAIME, F; CLOUET, E et al.Acta materialia. 2013, Vol 61, Num 11, pp 3973-3985, issn 1359-6454, 13 p.Article

Phase equilibria and the thermodynamic properties of methyl and ethyl esters of carboxylic acids. 1. Methyl n-butanoate and ethyl propanoateAGAFONOVA, Luba E; VARUSHCHENKO, Raisa M; DRUZHININA, Anna I et al.Journal of chemical thermodynamics. 2012, Vol 47, pp 120-129, issn 0021-9614, 10 p.Article

Theoretical investigation of molecular hydrogen adsorption and dissociation on AlnV(n = 1―13) clustersLING GUO; YANFEI YANG.International journal of hydrogen energy. 2013, Vol 38, Num 9, pp 3640-3649, issn 0360-3199, 10 p.Article

Role of the Si―Si bond stability in the first stages of Ti diffusion on a Si(111) 2 × 1 surface. A periodic DFT studyANEZ, Rafael; SIERRAALTA, Anibal; SAN-MIGUEL, Miguel A et al.Applied surface science. 2013, Vol 273, pp 496-501, issn 0169-4332, 6 p.Article

Density functional study of NO adsorption on undefected and oxygen defective Au-BaO(1 0 0) surfacesANEZ, Rafael; SIERRAALTA, Aníbal; BASTARDO, Anelisse et al.Applied surface science. 2014, Vol 307, pp 165-171, issn 0169-4332, 7 p.Article

Theoretical study of heavy metal Cd, Cu, Hg, and Ni(II) adsorption on the kaolinite(0 01) surfaceJIAN ZHAO; HE, Man-Chao.Applied surface science. 2014, Vol 317, pp 718-723, issn 0169-4332, 6 p.Article

The Reaction of Ozone with Bisulfide (HS-) in Aqueous Solution - Mechanistic AspectsMARK, Gertraud; NAUMOV, Sergej; VON SONNTAG, Clemens et al.Ozone : science & engineering. 2011, Vol 33, Num 1, pp 37-41, issn 0191-9512, 5 p.Article

The Reactions of Bromide with Ozone Towards Bromate and the Hypobromite Puzzle : A Density Functional Theory StudyNAUMOV, Sergej; VON SONNTAG, Clemens.Ozone : science & engineering. 2008, Vol 30, Num 5, pp 339-343, issn 0191-9512, 5 p.Article

Ab initio and DFT studies on nitrosoguanidine tautomersTÜRKER, Lerni.Journal of hazardous materials. 2006, Vol 136, Num 3, pp 418-424, issn 0304-3894, 7 p.Article

Coumarin based fluorescent 'turn-on' chemosensor for Zn2+: An experimental and theoretical studySARKAR, Deblina; AJOY KUMAR PRAMANIK; TAPAN KUMAR MONDAL et al.Journal of luminescence. 2014, Vol 146, pp 480-485, issn 0022-2313, 6 p.Article

Au adsorption and Au-mediated charge transfer on the SrO-termination of SrTiO3 (001) surfaceWEI WEI; YING DAI; MENG GUO et al.Applied surface science. 2011, Vol 257, Num 15, pp 6607-6611, issn 0169-4332, 5 p.Article

Species-Dependent Degradation of Ciprofloxacin in a Membrane Anodic Fenton SystemXIAO XIAO; XIA ZENG; LEMLEY, Ann T et al.Journal of agricultural and food chemistry (Print). 2010, Vol 58, Num 18, pp 10169-10175, issn 0021-8561, 7 p.Article

Na adsorption on SrTi03 (001) surface and its interaction with water: A DFT calculationJIAJIA WANG; ZHAOSHENG LI; ZHIGANG ZOU et al.Applied surface science. 2013, Vol 270, pp 359-363, issn 0169-4332, 5 p.Article

DFT study of 2-butyne-1,4-diol adsorption on Ni(11 1) or Ni(100) clustersSAKAMOTO, Takeshi; TACHIKAWA, Hiroto; AZUMI, Kazuhisa et al.Applied surface science. 2012, Vol 258, Num 18, pp 6785-6792, issn 0169-4332, 8 p.Article

  • Page / 21